2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol

C23H27N5OS — CID 167503996

IUPAC2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2ccc(-c3ccc(N4CC[C@@](C)(NC5CCC5)C4)nn3)c(O)c2)s1
InChIInChI=1S/C23H27N5OS/c1-15-24-13-21(30-15)16-6-7-18(20(29)12-16)19-8-9-22(27-26-19)28-11-10-23(2,14-28)25-17-4-3-5-17/h6-9,12-13,17,25,29H,3-5,10-11,14H2,1-2H3/t23-/m1/s1
InChIKeyRPLBNOJGQIALEI-HSZRJFAPSA-N
MW421.57 g/mol
LogP4.39
Rot. Bonds5

About 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol

2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol (PubChem CID 167503996) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
PubChem CID167503996
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2ccc(-c3ccc(N4CC[C@@](C)(NC5CCC5)C4)nn3)c(O)c2)s1
InChIInChI=1S/C23H27N5OS/c1-15-24-13-21(30-15)16-6-7-18(20(29)12-16)19-8-9-22(27-26-19)28-11-10-23(2,14-28)25-17-4-3-5-17/h6-9,12-13,17,25,29H,3-5,10-11,14H2,1-2H3/t23-/m1/s1
InChIKeyRPLBNOJGQIALEI-HSZRJFAPSA-N
XLogP4.39
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-methyl-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol
CID 167503702
N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine
CID 175852627
6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
CID 167504005
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
CID 167360694
4-[4-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
CID 167503745
2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol
CID 167503507
2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol
CID 167503920
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167504154
4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 136626078
2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol
CID 167504185
2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methyl-1,3-thiazol-2-yl)phenol
CID 167504213
5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one
CID 167504145

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The IUPAC name of 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol (CID 167503996) is 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol.
What is the SMILES notation for 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The canonical SMILES for 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol is Cc1ncc(-c2ccc(-c3ccc(N4CC[C@@](C)(NC5CCC5)C4)nn3)c(O)c2)s1.
What is the InChIKey of 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The InChIKey is RPLBNOJGQIALEI-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-15-24-13-21(30-15)16-6-7-18(20(29)12-16)19-8-9-22(27-26-19)28-11-10-23(2,14-28)25-17-4-3-5-17/h6-9,12-13,17,25,29H,3-5,10-11,14H2,1-2H3/t23-/m1/s1.
What are the key properties of 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol has a molecular weight of 421.57 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol is sourced from PubChem (CID 167503996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).